REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ibk_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 3 K N 2.006 122.401 120.400 -0.009 0.000 2.419 3 K HA 0.139 4.459 4.320 -0.000 0.000 0.282 3 K C 0.513 177.119 176.600 0.010 0.000 1.056 3 K CA -0.315 55.964 56.287 -0.014 0.000 1.035 3 K CB 0.681 33.167 32.500 -0.023 0.000 0.921 3 K HN 0.202 nan 8.250 nan 0.000 0.472 4 K N 2.219 122.636 120.400 0.027 0.000 2.524 4 K HA -0.017 4.303 4.320 -0.000 0.000 0.279 4 K C -0.879 175.775 176.600 0.090 0.000 0.993 4 K CA 0.244 56.568 56.287 0.061 0.000 1.030 4 K CB 0.509 33.070 32.500 0.102 0.000 0.891 4 K HN 0.248 nan 8.250 nan 0.000 0.488 5 V N 6.226 126.161 119.914 0.035 0.000 2.588 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 5 V C -0.377 175.676 176.094 -0.069 0.000 1.042 5 V CA -0.873 61.429 62.300 0.003 0.000 0.877 5 V CB 1.348 33.168 31.823 -0.005 0.000 0.996 5 V HN 0.638 nan 8.190 nan 0.000 0.425 6 L N 2.854 123.980 121.223 -0.161 0.000 2.309 6 L HA 0.782 5.122 4.340 -0.000 0.000 0.261 6 L C -0.318 176.437 176.870 -0.192 0.000 1.021 6 L CA -0.584 54.122 54.840 -0.222 0.000 0.823 6 L CB 2.761 44.561 42.059 -0.433 0.000 1.366 6 L HN 0.553 nan 8.230 nan 0.000 0.423 7 T N 0.346 114.812 114.554 -0.146 0.000 2.812 7 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 7 T C -0.058 174.583 174.700 -0.098 0.000 0.990 7 T CA -0.597 61.438 62.100 -0.108 0.000 0.960 7 T CB 1.914 70.744 68.868 -0.063 0.000 0.948 7 T HN 0.880 nan 8.240 nan 0.000 0.438 8 G N 1.006 109.747 108.800 -0.099 0.000 2.663 8 G HA2 0.635 4.595 3.960 -0.000 0.000 0.299 8 G HA3 0.635 4.595 3.960 -0.000 0.000 0.299 8 G C -1.610 173.250 174.900 -0.066 0.000 1.372 8 G CA -0.603 44.450 45.100 -0.078 0.000 0.781 8 G HN 0.671 nan 8.290 nan 0.000 0.491 9 V N 0.110 119.986 119.914 -0.065 0.000 2.547 9 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 9 V C 0.323 176.375 176.094 -0.070 0.000 1.040 9 V CA -0.633 61.636 62.300 -0.053 0.000 0.913 9 V CB 1.801 33.599 31.823 -0.043 0.000 0.992 9 V HN 0.554 nan 8.190 nan 0.000 0.449 10 V N 5.202 125.094 119.914 -0.036 0.000 2.229 10 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 10 V C 1.166 177.240 176.094 -0.033 0.000 1.243 10 V CA 0.236 62.518 62.300 -0.029 0.000 1.176 10 V CB 0.486 32.324 31.823 0.026 0.000 1.323 10 V HN 0.835 nan 8.190 nan 0.000 0.499 11 V N 0.837 120.690 119.914 -0.102 0.000 3.592 11 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 11 V C 0.700 176.799 176.094 0.008 0.000 1.228 11 V CA 0.827 63.076 62.300 -0.086 0.000 1.173 11 V CB -0.225 31.350 31.823 -0.413 0.000 0.873 11 V HN 0.670 nan 8.190 nan 0.000 0.476 12 S N -0.429 115.274 115.700 0.005 0.000 2.570 12 S HA 0.444 4.914 4.470 -0.000 0.000 0.286 12 S C -1.016 173.606 174.600 0.037 0.000 1.143 12 S CA -0.197 58.026 58.200 0.038 0.000 0.921 12 S CB 1.905 65.132 63.200 0.045 0.000 1.108 12 S HN 0.444 nan 8.310 nan 0.000 0.456 13 D N 2.676 123.102 120.400 0.044 0.000 2.673 13 D HA 0.318 4.958 4.640 -0.000 0.000 0.278 13 D C 0.702 177.026 176.300 0.041 0.000 1.393 13 D CA -0.084 53.943 54.000 0.045 0.000 0.805 13 D CB 0.377 41.203 40.800 0.044 0.000 1.110 13 D HN 0.572 nan 8.370 nan 0.000 0.476 14 K N -0.402 120.023 120.400 0.042 0.000 2.418 14 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 14 K C 1.010 177.633 176.600 0.038 0.000 1.035 14 K CA 0.366 56.675 56.287 0.038 0.000 1.003 14 K CB 0.549 33.072 32.500 0.038 0.000 0.793 14 K HN 0.221 nan 8.250 nan 0.000 0.494 15 M N 0.467 120.092 119.600 0.043 0.000 2.363 15 M HA 0.136 4.616 4.480 -0.000 0.000 0.280 15 M C -0.115 176.214 176.300 0.048 0.000 1.182 15 M CA -0.263 55.064 55.300 0.045 0.000 0.974 15 M CB 1.015 33.646 32.600 0.051 0.000 1.452 15 M HN -0.132 nan 8.290 nan 0.000 0.507 16 Q N 0.740 120.572 119.800 0.052 0.000 2.368 16 Q HA 0.251 4.591 4.340 -0.000 0.000 0.256 16 Q C -0.580 175.468 176.000 0.079 0.000 0.980 16 Q CA -0.167 55.670 55.803 0.056 0.000 0.887 16 Q CB 0.991 29.759 28.738 0.049 0.000 1.221 16 Q HN 0.541 nan 8.270 nan 0.000 0.458 17 K N -0.354 120.092 120.400 0.077 0.000 3.547 17 K HA -0.153 4.167 4.320 -0.000 0.000 0.309 17 K C -0.622 176.059 176.600 0.135 0.000 1.324 17 K CA 1.217 57.562 56.287 0.097 0.000 0.988 17 K CB -1.205 31.393 32.500 0.165 0.000 1.261 17 K HN 0.576 nan 8.250 nan 0.000 0.444 18 T N 0.375 114.998 114.554 0.115 0.000 2.863 18 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 18 T C -0.489 174.256 174.700 0.076 0.000 1.009 18 T CA -0.503 61.668 62.100 0.118 0.000 0.989 18 T CB 2.465 71.399 68.868 0.110 0.000 1.004 18 T HN 0.183 nan 8.240 nan 0.000 0.455 19 V N -0.437 119.514 119.914 0.060 0.000 2.569 19 V HA 0.615 4.735 4.120 -0.000 0.000 0.301 19 V C -0.173 175.931 176.094 0.016 0.000 1.044 19 V CA -0.865 61.458 62.300 0.038 0.000 0.874 19 V CB 1.325 33.172 31.823 0.039 0.000 1.002 19 V HN 0.851 nan 8.190 nan 0.000 0.424 20 T N 5.006 119.563 114.554 0.004 0.000 2.751 20 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 20 T C 0.170 174.830 174.700 -0.066 0.000 0.919 20 T CA 0.127 62.211 62.100 -0.026 0.000 1.136 20 T CB 0.582 69.422 68.868 -0.046 0.000 0.875 20 T HN 0.720 nan 8.240 nan 0.000 0.532 21 V N 4.815 124.697 119.914 -0.053 0.000 2.612 21 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 21 V C -0.160 175.892 176.094 -0.071 0.000 1.046 21 V CA -1.023 61.232 62.300 -0.076 0.000 0.946 21 V CB 1.710 33.479 31.823 -0.091 0.000 1.003 21 V HN 0.600 nan 8.190 nan 0.000 0.459 22 L N 5.993 127.151 121.223 -0.108 0.000 2.324 22 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 22 L C -0.427 176.418 176.870 -0.041 0.000 1.012 22 L CA -0.231 54.545 54.840 -0.107 0.000 0.859 22 L CB 1.214 43.130 42.059 -0.238 0.000 1.224 22 L HN 0.433 nan 8.230 nan 0.000 0.429 23 V N 5.009 124.945 119.914 0.038 0.000 2.408 23 V HA 0.350 4.470 4.120 -0.000 0.000 0.267 23 V C 0.615 176.737 176.094 0.046 0.000 1.047 23 V CA -0.602 61.715 62.300 0.029 0.000 0.937 23 V CB 0.561 32.405 31.823 0.034 0.000 0.999 23 V HN 0.667 nan 8.190 nan 0.000 0.472 24 E N 4.344 124.557 120.200 0.021 0.000 2.319 24 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 24 E C -0.190 176.441 176.600 0.051 0.000 1.050 24 E CA -0.633 55.788 56.400 0.035 0.000 0.878 24 E CB 1.950 31.661 29.700 0.019 0.000 1.066 24 E HN 0.569 nan 8.360 nan 0.000 0.406 25 R N 1.889 122.435 120.500 0.078 0.000 2.604 25 R HA 0.225 4.565 4.340 -0.000 0.000 0.281 25 R C -1.062 175.315 176.300 0.128 0.000 1.020 25 R CA -0.410 55.764 56.100 0.123 0.000 0.899 25 R CB 1.486 31.898 30.300 0.187 0.000 1.205 25 R HN 0.512 nan 8.270 nan 0.000 0.450 26 Q N 2.785 122.665 119.800 0.132 0.000 2.297 26 Q HA 0.618 4.958 4.340 -0.000 0.000 0.269 26 Q C -1.337 174.799 176.000 0.227 0.000 1.051 26 Q CA -0.827 55.011 55.803 0.058 0.000 0.869 26 Q CB 2.291 31.044 28.738 0.026 0.000 1.346 26 Q HN 0.577 nan 8.270 nan 0.000 0.457 27 F N -2.256 117.710 119.950 0.027 0.000 2.780 27 F HA 0.303 4.830 4.527 -0.000 0.000 0.320 27 F C -3.172 172.652 175.800 0.039 0.000 1.118 27 F CA -1.915 56.099 58.000 0.024 0.000 0.964 27 F CB 0.183 39.189 39.000 0.011 0.000 1.249 27 F HN 0.274 nan 8.300 nan 0.000 0.455 28 P HA 0.020 nan 4.420 nan 0.000 0.269 28 P C -0.682 176.831 177.300 0.356 0.000 1.209 28 P CA 0.324 63.562 63.100 0.231 0.000 0.776 28 P CB 0.678 32.484 31.700 0.177 0.000 0.876 29 H N 5.380 124.550 119.070 0.166 0.000 2.652 29 H HA 0.088 4.644 4.556 -0.000 0.000 0.349 29 H C -1.244 174.152 175.328 0.113 0.000 1.099 29 H CA -1.517 54.639 56.048 0.180 0.000 1.417 29 H CB 0.942 30.784 29.762 0.133 0.000 1.457 29 H HN 0.279 nan 8.280 nan 0.000 0.568 30 P HA -0.186 nan 4.420 nan 0.000 0.218 30 P C 1.274 178.596 177.300 0.037 0.000 1.148 30 P CA 0.986 64.049 63.100 -0.062 0.000 0.822 30 P CB 0.543 32.129 31.700 -0.190 0.000 0.784 31 L N -2.777 118.556 121.223 0.184 0.000 2.577 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 31 L C 2.033 178.778 176.870 -0.208 0.000 1.053 31 L CA 0.838 55.593 54.840 -0.142 0.000 0.866 31 L CB -0.669 41.105 42.059 -0.476 0.000 1.132 31 L HN -0.223 nan 8.230 nan 0.000 0.486 32 Y N -0.574 119.815 120.300 0.149 0.000 2.458 32 Y HA 0.390 4.940 4.550 -0.000 0.000 0.256 32 Y C 1.897 177.819 175.900 0.038 0.000 1.159 32 Y CA 0.019 58.084 58.100 -0.059 0.000 1.261 32 Y CB 0.245 38.500 38.460 -0.342 0.000 1.119 32 Y HN 0.233 nan 8.280 nan 0.000 0.524 33 G N 1.729 110.676 108.800 0.245 0.000 2.230 33 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.270 33 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.270 33 G C 0.424 175.416 174.900 0.153 0.000 0.987 33 G CA 1.032 46.245 45.100 0.188 0.000 0.664 33 G HN 0.504 nan 8.290 nan 0.000 0.539 34 K N -0.288 120.199 120.400 0.145 0.000 2.355 34 K HA 0.550 4.870 4.320 -0.000 0.000 0.270 34 K C 0.175 176.815 176.600 0.066 0.000 1.003 34 K CA -0.706 55.628 56.287 0.079 0.000 0.957 34 K CB 1.466 33.992 32.500 0.042 0.000 0.939 34 K HN 0.093 nan 8.250 nan 0.000 0.482 35 V N 5.418 125.345 119.914 0.022 0.000 2.415 35 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 35 V C 0.339 176.370 176.094 -0.105 0.000 1.042 35 V CA -0.272 62.012 62.300 -0.027 0.000 1.000 35 V CB -0.621 31.195 31.823 -0.012 0.000 1.015 35 V HN 0.763 nan 8.190 nan 0.000 0.478 36 I N 3.481 123.901 120.570 -0.250 0.000 2.664 36 I HA 0.625 4.795 4.170 -0.000 0.000 0.308 36 I C -0.148 175.729 176.117 -0.399 0.000 0.984 36 I CA -0.641 60.483 61.300 -0.293 0.000 1.213 36 I CB 1.184 38.986 38.000 -0.330 0.000 1.379 36 I HN 0.453 nan 8.210 nan 0.000 0.501 37 K N 3.710 123.970 120.400 -0.234 0.000 2.156 37 K HA 0.650 4.970 4.320 -0.000 0.000 0.250 37 K C -0.886 175.635 176.600 -0.132 0.000 0.955 37 K CA -0.777 55.409 56.287 -0.169 0.000 0.855 37 K CB 1.721 34.178 32.500 -0.072 0.000 1.101 37 K HN 0.827 nan 8.250 nan 0.000 0.434 38 R N -0.003 120.469 120.500 -0.047 0.000 2.781 38 R HA 0.429 4.769 4.340 -0.000 0.000 0.268 38 R C -1.729 174.613 176.300 0.070 0.000 1.047 38 R CA -0.371 55.750 56.100 0.036 0.000 0.925 38 R CB 1.832 32.207 30.300 0.124 0.000 1.246 38 R HN 0.885 nan 8.270 nan 0.000 0.456 39 S N -0.046 115.700 115.700 0.077 0.000 2.636 39 S HA 0.638 5.107 4.470 -0.000 0.000 0.268 39 S C -1.695 172.929 174.600 0.041 0.000 1.159 39 S CA -1.005 57.233 58.200 0.064 0.000 0.815 39 S CB 1.898 65.125 63.200 0.044 0.000 1.130 39 S HN 0.628 nan 8.310 nan 0.000 0.471 40 K N -0.048 120.362 120.400 0.017 0.000 2.568 40 K HA 0.457 4.777 4.320 -0.000 0.000 0.273 40 K C -2.072 174.444 176.600 -0.140 0.000 0.951 40 K CA -0.657 55.577 56.287 -0.088 0.000 0.854 40 K CB 1.764 34.174 32.500 -0.149 0.000 1.424 40 K HN 0.727 nan 8.250 nan 0.000 0.427 41 K N 2.610 122.864 120.400 -0.243 0.000 2.206 41 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 41 K C -1.348 175.062 176.600 -0.317 0.000 0.967 41 K CA -0.709 55.463 56.287 -0.192 0.000 0.844 41 K CB 1.111 33.520 32.500 -0.152 0.000 1.099 41 K HN 0.318 nan 8.250 nan 0.000 0.441 42 Y N 1.357 121.581 120.300 -0.128 0.000 2.446 42 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 42 Y C 0.106 175.974 175.900 -0.054 0.000 1.055 42 Y CA -1.041 56.996 58.100 -0.105 0.000 1.101 42 Y CB 1.246 39.533 38.460 -0.288 0.000 1.221 42 Y HN 0.250 nan 8.280 nan 0.000 0.460 43 L N 3.421 124.739 121.223 0.159 0.000 2.288 43 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 43 L C 0.085 177.054 176.870 0.164 0.000 1.072 43 L CA -0.659 54.253 54.840 0.119 0.000 0.862 43 L CB 0.157 42.274 42.059 0.097 0.000 1.245 43 L HN 0.731 nan 8.230 nan 0.000 0.432 44 A N 2.090 124.980 122.820 0.116 0.000 2.340 44 A HA 0.302 4.622 4.320 -0.000 0.000 0.268 44 A C -0.548 177.120 177.584 0.140 0.000 1.100 44 A CA -0.366 51.743 52.037 0.121 0.000 0.803 44 A CB 0.305 19.304 19.000 -0.001 0.000 1.043 44 A HN 0.705 nan 8.150 nan 0.000 0.488 45 H N 0.974 120.072 119.070 0.048 0.000 2.723 45 H HA 0.456 5.012 4.556 -0.000 0.000 0.294 45 H C -1.298 174.050 175.328 0.034 0.000 1.079 45 H CA -0.303 55.769 56.048 0.041 0.000 1.411 45 H CB 0.727 30.513 29.762 0.041 0.000 1.439 45 H HN 0.526 nan 8.280 nan 0.000 0.474 46 D N 6.263 126.511 120.400 -0.252 0.000 2.454 46 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 46 D C -2.136 173.994 176.300 -0.283 0.000 1.129 46 D CA -2.432 51.453 54.000 -0.192 0.000 0.877 46 D CB 1.803 42.642 40.800 0.065 0.000 1.082 46 D HN 0.345 nan 8.370 nan 0.000 0.537 47 P HA 0.003 nan 4.420 nan 0.000 0.217 47 P C 0.381 177.647 177.300 -0.057 0.000 1.154 47 P CA 0.795 63.769 63.100 -0.210 0.000 0.841 47 P CB 0.349 31.954 31.700 -0.159 0.000 0.788 48 E N -0.010 120.165 120.200 -0.041 0.000 2.463 48 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 48 E C 0.000 176.589 176.600 -0.018 0.000 1.083 48 E CA -0.004 56.384 56.400 -0.020 0.000 0.872 48 E CB -0.509 29.177 29.700 -0.023 0.000 0.966 48 E HN 0.139 nan 8.360 nan 0.000 0.491 49 E N 0.225 120.424 120.200 -0.001 0.000 2.604 49 E HA -0.317 4.033 4.350 -0.000 0.000 0.255 49 E C 0.979 177.567 176.600 -0.021 0.000 1.164 49 E CA 0.914 57.321 56.400 0.012 0.000 0.737 49 E CB -1.019 28.684 29.700 0.006 0.000 1.317 49 E HN 0.408 nan 8.360 nan 0.000 0.417 50 K N -0.485 119.881 120.400 -0.057 0.000 2.026 50 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 50 K C 0.438 176.802 176.600 -0.393 0.000 1.048 50 K CA 1.178 57.309 56.287 -0.259 0.000 0.929 50 K CB 0.034 32.293 32.500 -0.401 0.000 0.713 50 K HN 0.069 nan 8.250 nan 0.000 0.439 51 Y N 1.822 122.106 120.300 -0.027 0.000 2.402 51 Y HA 0.160 4.710 4.550 -0.000 0.000 0.333 51 Y C -0.182 175.710 175.900 -0.014 0.000 1.076 51 Y CA -0.081 58.006 58.100 -0.021 0.000 1.299 51 Y CB 0.873 39.319 38.460 -0.024 0.000 1.197 51 Y HN -0.109 nan 8.280 nan 0.000 0.517 52 K N 3.231 123.668 120.400 0.061 0.000 2.259 52 K HA 0.410 4.730 4.320 -0.000 0.000 0.249 52 K C -0.806 175.826 176.600 0.052 0.000 0.942 52 K CA -1.170 55.142 56.287 0.041 0.000 0.816 52 K CB 2.247 34.748 32.500 0.002 0.000 1.155 52 K HN 0.575 nan 8.250 nan 0.000 0.428 53 L N 1.807 123.057 121.223 0.044 0.000 2.693 53 L HA -0.200 4.140 4.340 -0.000 0.000 0.292 53 L C 0.948 177.838 176.870 0.034 0.000 1.243 53 L CA 1.865 56.729 54.840 0.039 0.000 0.903 53 L CB -0.080 42.001 42.059 0.037 0.000 1.160 53 L HN 1.077 nan 8.230 nan 0.000 0.496 54 G N 2.317 111.136 108.800 0.032 0.000 2.254 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 54 G C 0.051 174.969 174.900 0.029 0.000 1.003 54 G CA 0.055 45.171 45.100 0.027 0.000 0.622 54 G HN 0.665 nan 8.290 nan 0.000 0.507 55 D N 0.644 121.072 120.400 0.047 0.000 2.372 55 D HA 0.436 5.076 4.640 -0.000 0.000 0.243 55 D C 0.458 176.788 176.300 0.050 0.000 1.121 55 D CA 0.156 54.195 54.000 0.064 0.000 0.898 55 D CB 2.007 42.884 40.800 0.128 0.000 1.202 55 D HN 0.168 nan 8.370 nan 0.000 0.428 56 V N 2.011 121.951 119.914 0.043 0.000 2.394 56 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 56 V C 0.424 176.531 176.094 0.021 0.000 1.031 56 V CA -0.567 61.743 62.300 0.016 0.000 0.881 56 V CB 1.430 33.258 31.823 0.008 0.000 0.982 56 V HN 0.429 nan 8.190 nan 0.000 0.451 57 V N 1.730 121.629 119.914 -0.025 0.000 3.078 57 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 57 V C -0.606 175.429 176.094 -0.098 0.000 1.138 57 V CA -0.922 61.344 62.300 -0.058 0.000 1.007 57 V CB 2.281 34.007 31.823 -0.161 0.000 1.045 57 V HN 0.781 nan 8.190 nan 0.000 0.432 58 E N 2.431 122.576 120.200 -0.093 0.000 2.249 58 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 58 E C -1.196 175.323 176.600 -0.136 0.000 1.016 58 E CA -0.679 55.663 56.400 -0.097 0.000 0.830 58 E CB 1.951 31.619 29.700 -0.054 0.000 1.081 58 E HN 0.478 nan 8.360 nan 0.000 0.395 59 I N 3.407 123.879 120.570 -0.163 0.000 2.530 59 I HA 0.424 4.594 4.170 -0.000 0.000 0.297 59 I C -0.040 176.065 176.117 -0.019 0.000 1.011 59 I CA -0.813 60.391 61.300 -0.160 0.000 1.107 59 I CB 1.559 39.337 38.000 -0.370 0.000 1.285 59 I HN 0.546 nan 8.210 nan 0.000 0.436 60 I N 4.433 125.103 120.570 0.166 0.000 2.608 60 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 60 I C 0.169 176.465 176.117 0.298 0.000 1.049 60 I CA -0.669 60.767 61.300 0.227 0.000 1.063 60 I CB 1.887 39.932 38.000 0.075 0.000 1.248 60 I HN 0.675 nan 8.210 nan 0.000 0.424 61 E N 5.451 125.700 120.200 0.081 0.000 2.480 61 E HA 0.146 4.496 4.350 -0.000 0.000 0.258 61 E C -1.203 175.208 176.600 -0.315 0.000 0.984 61 E CA 0.286 56.394 56.400 -0.487 0.000 0.930 61 E CB 0.614 30.155 29.700 -0.264 0.000 0.936 61 E HN 0.628 nan 8.360 nan 0.000 0.466 62 S N 3.779 119.235 115.700 -0.407 0.000 2.806 62 S HA 0.408 4.878 4.470 -0.000 0.000 0.306 62 S C -0.753 173.738 174.600 -0.180 0.000 1.167 62 S CA -1.014 57.068 58.200 -0.197 0.000 0.847 62 S CB 1.210 64.351 63.200 -0.099 0.000 1.216 62 S HN 0.627 nan 8.310 nan 0.000 0.532 63 R N 1.421 121.856 120.500 -0.108 0.000 2.438 63 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 63 R C -2.768 173.477 176.300 -0.091 0.000 1.077 63 R CA -1.358 54.688 56.100 -0.090 0.000 1.034 63 R CB -0.244 30.019 30.300 -0.061 0.000 0.993 63 R HN 0.256 nan 8.270 nan 0.000 0.459 64 P HA -0.137 nan 4.420 nan 0.000 0.261 64 P C 0.134 177.385 177.300 -0.082 0.000 1.158 64 P CA 0.324 63.380 63.100 -0.073 0.000 0.758 64 P CB 0.335 32.001 31.700 -0.056 0.000 0.763 65 I N 0.553 121.068 120.570 -0.092 0.000 3.790 65 I HA 0.081 4.251 4.170 -0.000 0.000 0.305 65 I C 0.882 176.934 176.117 -0.108 0.000 1.253 65 I CA 0.904 62.113 61.300 -0.152 0.000 1.355 65 I CB -0.317 37.537 38.000 -0.243 0.000 1.137 65 I HN 0.434 nan 8.210 nan 0.000 0.435 66 S N 0.350 116.015 115.700 -0.058 0.000 2.627 66 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 66 S C -0.629 173.964 174.600 -0.011 0.000 1.130 66 S CA -0.974 57.208 58.200 -0.031 0.000 0.819 66 S CB 2.318 65.507 63.200 -0.019 0.000 1.100 66 S HN 0.151 nan 8.310 nan 0.000 0.465 67 K N 0.376 120.774 120.400 -0.004 0.000 2.436 67 K HA 0.244 4.564 4.320 -0.000 0.000 0.275 67 K C 0.151 176.760 176.600 0.015 0.000 0.999 67 K CA 0.152 56.441 56.287 0.003 0.000 0.980 67 K CB 0.132 32.634 32.500 0.003 0.000 0.919 67 K HN 0.905 nan 8.250 nan 0.000 0.484 68 R N 2.166 122.680 120.500 0.024 0.000 3.076 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.261 68 R C -1.630 174.706 176.300 0.060 0.000 0.930 68 R CA 1.625 57.748 56.100 0.038 0.000 0.649 68 R CB -1.618 28.698 30.300 0.027 0.000 1.350 68 R HN 0.866 nan 8.270 nan 0.000 0.453 69 K N 1.416 121.864 120.400 0.081 0.000 2.057 69 K HA 0.106 4.426 4.320 -0.000 0.000 0.383 69 K C -1.056 175.590 176.600 0.075 0.000 1.757 69 K CA -0.541 55.812 56.287 0.109 0.000 1.115 69 K CB 0.190 32.729 32.500 0.066 0.000 1.387 69 K HN 0.248 nan 8.250 nan 0.000 0.454 70 R N 2.418 122.991 120.500 0.121 0.000 2.659 70 R HA 0.403 4.743 4.340 -0.000 0.000 0.418 70 R C -1.332 174.777 176.300 -0.319 0.000 1.076 70 R CA -0.005 56.036 56.100 -0.099 0.000 1.093 70 R CB 0.329 30.520 30.300 -0.182 0.000 1.400 70 R HN 0.260 nan 8.270 nan 0.000 0.583 71 F N -1.008 118.968 119.950 0.042 0.000 2.626 71 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 71 F C 0.141 175.960 175.800 0.033 0.000 1.088 71 F CA -0.904 57.104 58.000 0.013 0.000 0.949 71 F CB 1.841 40.830 39.000 -0.019 0.000 1.322 71 F HN -0.321 nan 8.300 nan 0.000 0.461 72 R N 0.498 121.129 120.500 0.218 0.000 2.807 72 R HA 0.704 5.044 4.340 -0.000 0.000 0.276 72 R C -1.655 174.648 176.300 0.005 0.000 0.979 72 R CA -1.230 54.941 56.100 0.118 0.000 0.928 72 R CB 2.388 32.752 30.300 0.107 0.000 1.191 72 R HN 0.349 nan 8.270 nan 0.000 0.471 73 V N 4.166 124.001 119.914 -0.132 0.000 2.370 73 V HA 0.022 4.142 4.120 -0.000 0.000 0.257 73 V C 1.736 177.700 176.094 -0.217 0.000 1.064 73 V CA 0.115 62.209 62.300 -0.342 0.000 0.975 73 V CB 0.125 31.409 31.823 -0.897 0.000 1.067 73 V HN 0.759 nan 8.190 nan 0.000 0.485 74 L N 4.799 125.949 121.223 -0.122 0.000 1.910 74 L HA -0.032 4.308 4.340 -0.000 0.000 0.221 74 L C 1.656 178.528 176.870 0.004 0.000 1.084 74 L CA 1.767 56.585 54.840 -0.036 0.000 0.779 74 L CB 0.109 42.154 42.059 -0.024 0.000 0.888 74 L HN 0.819 nan 8.230 nan 0.000 0.432 75 R N -0.934 119.571 120.500 0.007 0.000 3.076 75 R HA 0.508 4.848 4.340 -0.000 0.000 0.239 75 R C -1.134 175.242 176.300 0.127 0.000 1.392 75 R CA -0.833 55.322 56.100 0.091 0.000 1.044 75 R CB 1.126 31.461 30.300 0.058 0.000 1.389 75 R HN 0.207 nan 8.270 nan 0.000 0.498 76 L N 2.219 123.548 121.223 0.175 0.000 2.305 76 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 76 L C 0.351 177.270 176.870 0.082 0.000 1.013 76 L CA -0.762 54.191 54.840 0.187 0.000 0.819 76 L CB 1.954 44.137 42.059 0.207 0.000 1.227 76 L HN 0.662 nan 8.230 nan 0.000 0.417 77 V N 3.725 123.670 119.914 0.052 0.000 2.221 77 V HA -0.085 4.035 4.120 -0.000 0.000 0.242 77 V C 0.550 176.659 176.094 0.025 0.000 1.041 77 V CA 1.446 63.761 62.300 0.025 0.000 0.995 77 V CB -0.522 31.306 31.823 0.008 0.000 0.635 77 V HN 0.932 nan 8.190 nan 0.000 0.448 78 E N -0.678 119.538 120.200 0.026 0.000 2.321 78 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 78 E C -0.866 175.749 176.600 0.026 0.000 0.902 78 E CA -0.394 56.018 56.400 0.020 0.000 0.758 78 E CB 1.903 31.610 29.700 0.012 0.000 1.213 78 E HN 0.088 nan 8.360 nan 0.000 0.426 79 S N 2.138 117.850 115.700 0.020 0.000 2.652 79 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 79 S C 0.504 175.113 174.600 0.014 0.000 1.243 79 S CA 0.584 58.795 58.200 0.019 0.000 0.999 79 S CB 0.493 63.696 63.200 0.004 0.000 0.973 79 S HN 1.292 nan 8.310 nan 0.000 0.544 80 G N 2.227 111.035 108.800 0.014 0.000 3.016 80 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.299 80 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.299 80 G C -0.251 174.656 174.900 0.012 0.000 0.290 80 G CA 0.609 45.716 45.100 0.012 0.000 1.161 80 G HN 1.328 nan 8.290 nan 0.000 0.551 81 R N 1.615 122.124 120.500 0.014 0.000 2.446 81 R HA 0.106 4.446 4.340 -0.000 0.000 0.194 81 R C 0.791 177.102 176.300 0.017 0.000 1.204 81 R CA -0.714 55.394 56.100 0.014 0.000 0.763 81 R CB -0.878 29.429 30.300 0.012 0.000 1.430 81 R HN 0.302 nan 8.270 nan 0.000 0.339 82 M N 1.170 120.781 119.600 0.019 0.000 2.460 82 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 82 M C 1.483 177.798 176.300 0.025 0.000 1.071 82 M CA 1.518 56.833 55.300 0.024 0.000 1.096 82 M CB -0.942 31.670 32.600 0.020 0.000 1.408 82 M HN 0.648 nan 8.290 nan 0.000 0.463 83 D N 1.342 121.753 120.400 0.018 0.000 2.160 83 D HA -0.247 4.393 4.640 -0.000 0.000 0.189 83 D C 2.027 178.342 176.300 0.025 0.000 1.003 83 D CA 1.604 55.614 54.000 0.017 0.000 0.846 83 D CB -0.956 39.852 40.800 0.013 0.000 0.949 83 D HN 0.381 nan 8.370 nan 0.000 0.446 84 L N 0.354 121.592 121.223 0.026 0.000 1.989 84 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 84 L C 3.096 180.002 176.870 0.061 0.000 1.071 84 L CA 1.084 55.944 54.840 0.034 0.000 0.749 84 L CB -0.643 41.428 42.059 0.020 0.000 0.890 84 L HN -0.015 nan 8.230 nan 0.000 0.431 85 V N -0.306 119.645 119.914 0.062 0.000 2.252 85 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 85 V C 2.620 178.782 176.094 0.113 0.000 1.056 85 V CA 1.863 64.228 62.300 0.108 0.000 1.022 85 V CB -0.548 31.324 31.823 0.081 0.000 0.641 85 V HN 0.443 nan 8.190 nan 0.000 0.445 86 E N 0.288 120.522 120.200 0.057 0.000 2.068 86 E HA -0.291 4.059 4.350 -0.000 0.000 0.207 86 E C 2.182 178.792 176.600 0.016 0.000 1.032 86 E CA 1.860 58.275 56.400 0.025 0.000 0.839 86 E CB -0.474 29.234 29.700 0.013 0.000 0.758 86 E HN 0.603 nan 8.360 nan 0.000 0.457 87 K N -0.374 120.047 120.400 0.034 0.000 2.015 87 K HA -0.252 4.068 4.320 -0.000 0.000 0.220 87 K C 2.260 178.876 176.600 0.028 0.000 1.055 87 K CA 1.962 58.267 56.287 0.029 0.000 0.951 87 K CB -0.667 31.860 32.500 0.046 0.000 0.725 87 K HN 0.138 nan 8.250 nan 0.000 0.449 88 Y N 2.004 122.279 120.300 -0.043 0.000 2.040 88 Y HA -0.303 4.247 4.550 -0.000 0.000 0.275 88 Y C 1.927 177.772 175.900 -0.091 0.000 1.171 88 Y CA 1.664 59.727 58.100 -0.062 0.000 1.123 88 Y CB -0.703 37.729 38.460 -0.046 0.000 0.963 88 Y HN 0.027 nan 8.280 nan 0.000 0.493 89 L N -0.246 120.816 121.223 -0.268 0.000 1.990 89 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 89 L C 2.574 179.249 176.870 -0.324 0.000 1.072 89 L CA 2.166 56.784 54.840 -0.370 0.000 0.755 89 L CB -0.802 41.178 42.059 -0.130 0.000 0.889 89 L HN 0.322 nan 8.230 nan 0.000 0.432 90 I N -0.815 119.641 120.570 -0.190 0.000 2.286 90 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 90 I C 2.757 178.758 176.117 -0.193 0.000 1.115 90 I CA 1.153 62.365 61.300 -0.148 0.000 1.392 90 I CB -0.428 37.525 38.000 -0.077 0.000 1.065 90 I HN 0.215 nan 8.210 nan 0.000 0.418 91 R N 0.554 120.912 120.500 -0.237 0.000 2.091 91 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 91 R C 2.519 178.453 176.300 -0.610 0.000 1.136 91 R CA 1.572 57.504 56.100 -0.280 0.000 0.959 91 R CB -0.357 29.809 30.300 -0.223 0.000 0.856 91 R HN 0.308 nan 8.270 nan 0.000 0.437 92 R N 0.861 120.939 120.500 -0.704 0.000 2.091 92 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 92 R C 2.075 178.114 176.300 -0.435 0.000 1.136 92 R CA 1.873 57.509 56.100 -0.773 0.000 0.959 92 R CB -0.085 29.830 30.300 -0.642 0.000 0.856 92 R HN 0.354 nan 8.270 nan 0.000 0.437 93 Q N -0.079 119.564 119.800 -0.263 0.000 2.050 93 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 93 Q C 1.888 177.879 176.000 -0.015 0.000 0.980 93 Q CA 1.571 57.309 55.803 -0.110 0.000 0.840 93 Q CB -0.154 28.531 28.738 -0.089 0.000 0.898 93 Q HN 0.444 nan 8.270 nan 0.000 0.424 94 N N 0.059 118.763 118.700 0.007 0.000 2.132 94 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 94 N C 1.589 177.219 175.510 0.200 0.000 1.015 94 N CA 1.268 54.376 53.050 0.096 0.000 0.864 94 N CB -0.438 38.120 38.487 0.119 0.000 1.006 94 N HN 0.304 nan 8.380 nan 0.000 0.430 95 Y N 1.538 121.816 120.300 -0.037 0.000 2.030 95 Y HA -0.224 4.326 4.550 -0.000 0.000 0.274 95 Y C 2.647 178.532 175.900 -0.025 0.000 1.153 95 Y CA 0.944 59.026 58.100 -0.030 0.000 1.115 95 Y CB -1.272 37.166 38.460 -0.036 0.000 0.969 95 Y HN 0.193 nan 8.280 nan 0.000 0.488 96 Q N -0.329 119.570 119.800 0.164 0.000 2.336 96 Q HA -0.254 4.086 4.340 -0.000 0.000 0.218 96 Q C 0.155 176.184 176.000 0.049 0.000 1.011 96 Q CA 2.127 57.974 55.803 0.074 0.000 0.949 96 Q CB -0.221 28.537 28.738 0.033 0.000 0.965 96 Q HN 0.346 nan 8.270 nan 0.000 0.419 97 S N -0.505 115.224 115.700 0.049 0.000 2.701 97 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 97 S C -0.902 173.709 174.600 0.018 0.000 0.948 97 S CA -0.486 57.729 58.200 0.025 0.000 1.129 97 S CB 0.819 64.029 63.200 0.018 0.000 1.352 97 S HN 0.374 nan 8.310 nan 0.000 0.446 98 L N -0.534 120.696 121.223 0.011 0.000 3.255 98 L HA 0.649 4.989 4.340 -0.000 0.000 0.293 98 L C 0.608 177.456 176.870 -0.036 0.000 1.302 98 L CA -0.452 54.381 54.840 -0.011 0.000 0.977 98 L CB -1.071 40.981 42.059 -0.012 0.000 1.390 98 L HN 0.224 nan 8.230 nan 0.000 0.588 99 S N -0.775 114.910 115.700 -0.026 0.000 3.226 99 S HA 0.250 4.720 4.470 -0.000 0.000 0.195 99 S C 1.461 176.049 174.600 -0.021 0.000 0.793 99 S CA 0.325 58.506 58.200 -0.032 0.000 0.816 99 S CB 0.168 63.350 63.200 -0.030 0.000 0.847 99 S HN 0.293 nan 8.310 nan 0.000 0.630 100 K N 0.215 120.607 120.400 -0.013 0.000 2.335 100 K HA 0.285 4.605 4.320 -0.000 0.000 0.195 100 K C 1.181 177.778 176.600 -0.007 0.000 1.058 100 K CA -0.134 56.147 56.287 -0.010 0.000 0.988 100 K CB 0.273 32.768 32.500 -0.007 0.000 0.880 100 K HN 0.138 nan 8.250 nan 0.000 0.513 101 R N -0.447 120.050 120.500 -0.004 0.000 2.893 101 R HA 0.433 4.773 4.340 -0.000 0.000 0.159 101 R C 0.006 176.305 176.300 -0.001 0.000 1.366 101 R CA -0.288 55.810 56.100 -0.002 0.000 0.929 101 R CB -0.400 29.900 30.300 0.000 0.000 1.796 101 R HN 0.110 nan 8.270 nan 0.000 0.464 102 G N -0.878 107.923 108.800 0.001 0.000 2.662 102 G HA2 0.489 4.449 3.960 -0.000 0.000 0.302 102 G HA3 0.489 4.449 3.960 -0.000 0.000 0.302 102 G C -0.177 174.726 174.900 0.006 0.000 1.389 102 G CA -0.125 44.977 45.100 0.003 0.000 0.998 102 G HN 0.462 nan 8.290 nan 0.000 0.502 103 G N 0.263 109.069 108.800 0.009 0.000 3.048 103 G HA2 0.432 4.392 3.960 -0.000 0.000 0.151 103 G HA3 0.432 4.392 3.960 -0.000 0.000 0.151 103 G C 0.670 175.575 174.900 0.008 0.000 1.803 103 G CA 0.560 45.667 45.100 0.013 0.000 1.047 103 G HN 0.565 nan 8.290 nan 0.000 0.513 104 K N -1.729 118.675 120.400 0.008 0.000 2.971 104 K HA 0.555 4.875 4.320 -0.000 0.000 0.223 104 K C 0.232 176.835 176.600 0.004 0.000 1.864 104 K CA 0.739 57.028 56.287 0.004 0.000 1.245 104 K CB 0.699 33.199 32.500 0.001 0.000 2.182 104 K HN 0.925 nan 8.250 nan 0.000 0.504 105 A N 0.000 122.822 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.001 19.000 0.002 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486